Basic information
- CAS
21679-16-3- Standard SMILES
NCCCCSS(=O)(=O)O- InChIKey
WMKNOQCAEUTEEI-UHFFFAOYSA-N- Molecular formula
- C4H11NO3S2
- Average molar mass
- 185.3 g/mol
- Monoisotopic mass
- 185.01803556
Names & identifiers
- Preferred name
- 1-Butanethiol, 4-amino-, hydrogen sulfate (ester)
- IUPAC
- 1-amino-4-sulfosulfanylbutane
Names & synonyms
BRN 308150321679-16-31-BUTANETHIOL, 4-AMINO-, HYDROGEN SULFATE (ester)Thiosulfuric acid, 4-aminobutyl esterDTXSID50176062RefChem:228783DTXCID5098553SCHEMBL14917214S-(4-Aminobutyl) hydrogen sulfurothioate
Database identifiers
- CAS
21679-16-3- PubChem CID
- 30752
- DTXSID
DTXSID50176062- Nikkaji
- J64.661J
Properties
Computed structural properties
- XLogP
- -3
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 160
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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